5-iodo-1H-indazole

• ChemBase ID: 63413
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: n1cc2c(ccc(I)c2)[nH]1
• Canonical SMILES: Ic1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H5IN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: CGCHCLICSHIAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-indazole
• IUPAC Traditional name: 5-iodo-1H-indazole
• Synonyms: 5-Iodoindazole; 5-Iodo-1H-indazole

Database IDs

• CAS Number: 55919-82-9
• MDL Number: MFCD07781642
• PubChem SID: 162029152
• PubChem CID: 21894739

CALCULATED PROPERTIES

• Acid pKa: 13.501468
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.225233
• LogD (pH = 7.4): 2.2252517
• Log P: 2.2252522
• Molar Refractivity: 49.4356 cm^3
• Polarizability: 19.698523 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%